N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

C26H22N4O3 — CID 1120357

IUPACN-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O
InChIInChI=1S/C26H22N4O3/c1-26(2,3)30-24(32)18-13-10-16(14-19(18)25(30)33)23(31)27-17-11-8-15(9-12-17)22-28-20-6-4-5-7-21(20)29-22/h4-14H,1-3H3,(H,27,31)(H,28,29)
InChIKeyPFWJAQSTFYMPKS-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.88
Rot. Bonds3

About N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1120357) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID1120357
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC NameN-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O
InChIInChI=1S/C26H22N4O3/c1-26(2,3)30-24(32)18-13-10-16(14-19(18)25(30)33)23(31)27-17-11-8-15(9-12-17)22-28-20-6-4-5-7-21(20)29-22/h4-14H,1-3H3,(H,27,31)(H,28,29)
InChIKeyPFWJAQSTFYMPKS-UHFFFAOYSA-N
XLogP4.88
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (CID 1120357) is N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PFWJAQSTFYMPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-26(2,3)30-24(32)18-13-10-16(14-19(18)25(30)33)23(31)27-17-11-8-15(9-12-17)22-28-20-6-4-5-7-21(20)29-22/h4-14H,1-3H3,(H,27,31)(H,28,29).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)phenyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1120357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).